2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile

C16H21N3O — CID 111107834

IUPAC2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
SMILESCC(O)CN(Cc1cn2ccccc2c1C#N)C(C)C
InChIInChI=1S/C16H21N3O/c1-12(2)19(9-13(3)20)11-14-10-18-7-5-4-6-16(18)15(14)8-17/h4-7,10,12-13,20H,9,11H2,1-3H3
InChIKeyDVZZEKQJNACEDK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds5

About 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile

2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile (PubChem CID 111107834) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
PubChem CID111107834
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
SMILESCC(O)CN(Cc1cn2ccccc2c1C#N)C(C)C
InChIInChI=1S/C16H21N3O/c1-12(2)19(9-13(3)20)11-14-10-18-7-5-4-6-16(18)15(14)8-17/h4-7,10,12-13,20H,9,11H2,1-3H3
InChIKeyDVZZEKQJNACEDK-UHFFFAOYSA-N
XLogP2.40
TPSA51.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile (CID 111107834) is 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile is CC(O)CN(Cc1cn2ccccc2c1C#N)C(C)C.
What is the InChIKey of 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile?
The InChIKey is DVZZEKQJNACEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)19(9-13(3)20)11-14-10-18-7-5-4-6-16(18)15(14)8-17/h4-7,10,12-13,20H,9,11H2,1-3H3.
What are the key properties of 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile?
2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 111107834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).